MMsINC Database Search


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MMsINC code: MMs01316577

Type: Neutral
Formula: C₁₇H₁₆FNO₅

SMILES:

Fc1ccc(cc1)C(=O)CCC(OCC(=O)NCc1occc1)=O

InChI:

InChI=1/C17H16FNO5/c18-13-5-3-12(4-6-13)15(20)7-8-17(22)24-11-16(21)19-10-14-2-1-9-23-14/h1-6,9H,7-8,10-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4207 kcal/mol

Physical Properties
Molecular Weight: 333.315 g/mol	logS: -3.84882	SlogP: 2.5076	Reactive groups: 1

Topological Properties
Globularity: 0.0132397	Sterimol/B1: 2.98731	Sterimol/B2: 3.28997	Sterimol/B3: 3.49948
Sterimol/B4: 4.91922	Sterimol/L: 21.4078

Surface and Volume Properties
Accessible surface: 608.61	Positive charged surface: 333.318	Negative charged surface: 275.291	Volume: 300.375
Hydrophobic surface: 466.422	Hydrophilic surface: 142.188

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.